ChemSpider 2D Image | 7-hydroxyspiro[chroman-2,1'-cyclohexan]-4-one | C14H16O3

7-hydroxyspiro[chroman-2,1'-cyclohexan]-4-one

  • Molecular FormulaC14H16O3
  • Average mass232.275 Da
  • Monoisotopic mass232.109940 Da
  • ChemSpider ID10376225

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

62756-43-8 [RN]
7-hydroxyspiro[chroman-2,1'-cyclohexan]-4-one
7-Hydroxyspiro[chromene-2,1'-cyclohexan]-4(3H)-on [German] [ACD/IUPAC Name]
7-Hydroxyspiro[chromene-2,1'-cyclohexan]-4(3H)-one [ACD/IUPAC Name]
7-Hydroxyspiro[chromene-2,1'-cyclohexan]-4(3H)-one [French] [ACD/IUPAC Name]
Spiro[2H-1-benzopyran-2,1'-cyclohexan]-4(3H)-one, 7-hydroxy- [ACD/Index Name]
7-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-4-one
7-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one
7-hydroxyspiro[3H-chromene-2,1'-cyclohexane]-4-one
7-hydroxyspiro[chroman-2,1'-cyclohexane]-4-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 437.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 169.9±22.2 °C
    Index of Refraction: 1.601
    Molar Refractivity: 63.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 470.72
    ACD/KOC (pH 5.5): 2844.78
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 323.18
    ACD/KOC (pH 7.4): 1953.10
    Polar Surface Area: 47 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 54.5±5.0 dyne/cm
    Molar Volume: 184.2±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  3.39
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  366.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  134.70  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.07E-006  (Modified Grain method)
        Subcooled liquid VP: 1.36E-005 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  142.1
           log Kow used: 3.39 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1912.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.84E-011  atm-m3/mole
       Group Method:   8.29E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.301E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.39  (KowWin est)
      Log Kaw used:  -8.704  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.094
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7076
       Biowin2 (Non-Linear Model)     :   0.6662
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4495  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4538  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6089
       Biowin6 (MITI Non-Linear Model):   0.6554
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6377
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.00181 Pa (1.36E-005 mm Hg)
      Log Koa (Koawin est  ): 12.094
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00165 
           Octanol/air (Koa) model:  0.305 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0564 
           Mackay model           :  0.117 
           Octanol/air (Koa) model:  0.961 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 214.8726 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.597 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1216
          Log Koc:  3.085 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.073 (BCF = 11.84)
           log Kow used: 3.39 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.29E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 1.076E+007  hours   (4.485E+005 days)
        Half-Life from Model Lake : 1.174E+008  hours   (4.893E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.76  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    10.60  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.000653        1.19         1000       
       Water     11.9            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.664           8.1e+003     0          
         Persistence Time: 1.81e+003 hr
    
    
    
    
                        

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